CID 45934103

Linoleyl arachidate

Structural Information

Molecular Formula
C38H72O2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C38H72O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18-
InChIKey
FPGMSSFTDXXUPZ-MLWYYCKJSA-N
Compound name
[(9Z,12Z)-octadeca-9,12-dienyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

560.5532 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.56048 256.5
[M+Na]+ 583.54242 262.7
[M-H]- 559.54592 237.6
[M+NH4]+ 578.58702 255.4
[M+K]+ 599.51636 263.8
[M+H-H2O]+ 543.55046 255.8
[M+HCOO]- 605.55140 264.5
[M+CH3COO]- 619.56705 261.7
[M+Na-2H]- 581.52787 240.3
[M]+ 560.55265 256.7
[M]- 560.55375 256.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe